NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl)propyl octadecanoate (NP0198263)

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Record Information

Version

2.0

Created at

2022-09-04 16:40:55 UTC

Updated at

2022-09-04 16:40:56 UTC

NP-MRD ID

NP0198263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl)propyl octadecanoate

Description

3-(3,4-Dihydroxyphenyl)propyl octadecanoate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-(3,4-dihydroxyphenyl)propyl octadecanoate is found in Symphyopappus reticulatus. 3-(3,4-Dihydroxyphenyl)propyl octadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514132D          

 31 31  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004241514132D          

 31 31  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0198263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3

> <INCHI_KEY>
VSHRDRLWIGYQBJ-UHFFFAOYSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.661

> <EXACT_MASS>
434.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.8743921425738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)propyl octadecanoate

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
9.142186507666668

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73943898352482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.289433788095616

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289075051105237

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
128.98509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)propyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.343 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      44.011 -30.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)propyl octadecanoic acid	Generator
Stearate 3-(3,4-dihydroxyphenyl)propyl ester	Generator

Chemical Formula

C₂₇H₄₆O₄

Average Mass

434.6610 Da

Monoisotopic Mass

434.33961 Da

IUPAC Name

3-(3,4-dihydroxyphenyl)propyl octadecanoate

Traditional Name

3-(3,4-dihydroxyphenyl)propyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3

InChI Key

VSHRDRLWIGYQBJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Symphyopappus reticulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.52	ALOGPS
logP	9.14	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	128.99 m³·mol⁻¹	ChemAxon
Polarizability	55.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12184040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,4-dihydroxyphenyl)propyl octadecanoate (NP0198263)

MOL for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

3D MOL for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

3D SDF for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

3D-SDF for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

PDB for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

3D PDB for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

SMILES for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

INCHI for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

Structure for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)

3D Structure for NP0198263 (3-(3,4-dihydroxyphenyl)propyl octadecanoate)